(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid

C59H67F3N6O8 — CID 146182706

IUPAC(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
SMILESCc1ccc([C@@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)N2CC(CCc3cccc(C)c3-c3cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)N4CCC(C(F)(F)F)CC4=O)c3)CCC2=O)cc1
InChIInChI=1S/C59H67F3N6O8/c1-34(2)23-49(67-22-21-46(26-51(67)70)59(60,61)62)57(75)65-47(27-52(71)72)43-25-45(32-64-30-43)55-38(6)11-8-12-40(55)19-15-39-16-20-50(69)68(33-39)56(41-17-13-35(3)14-18-41)58(76)66-48(28-53(73)74)42-24-44(31-63-29-42)54-36(4)9-7-10-37(54)5/h7-14,17-18,24-25,29-32,34,39,46-49,56H,15-16,19-23,26-28,33H2,1-6H3,(H,65,75)(H,66,76)(H,71,72)(H,73,74)/t39?,46?,47-,48-,49+,56-/m0/s1
InChIKeyCEVJFGDGVYFJSM-SRMBWZTDSA-N
MW1045.21 g/mol
LogP10.14
Rot. Bonds20

About (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid

(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid (PubChem CID 146182706) has the molecular formula C59H67F3N6O8 and a molecular weight of 1045.21 g/mol. Its IUPAC name is (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
PubChem CID146182706
Molecular FormulaC59H67F3N6O8
Molecular Weight1045.21 g/mol
Exact Mass1044.50
IUPAC Name(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
SMILESCc1ccc([C@@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)N2CC(CCc3cccc(C)c3-c3cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)N4CCC(C(F)(F)F)CC4=O)c3)CCC2=O)cc1
InChIInChI=1S/C59H67F3N6O8/c1-34(2)23-49(67-22-21-46(26-51(67)70)59(60,61)62)57(75)65-47(27-52(71)72)43-25-45(32-64-30-43)55-38(6)11-8-12-40(55)19-15-39-16-20-50(69)68(33-39)56(41-17-13-35(3)14-18-41)58(76)66-48(28-53(73)74)42-24-44(31-63-29-42)54-36(4)9-7-10-37(54)5/h7-14,17-18,24-25,29-32,34,39,46-49,56H,15-16,19-23,26-28,33H2,1-6H3,(H,65,75)(H,66,76)(H,71,72)(H,73,74)/t39?,46?,47-,48-,49+,56-/m0/s1
InChIKeyCEVJFGDGVYFJSM-SRMBWZTDSA-N
XLogP10.14
TPSA199.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.21
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-[5-(2,6-difluorophenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;N-[(1S)-1-[5-(2,6-difluorophenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanamide;(2R)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanamide
CID 161091025
3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
CID 176789651
lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate
CID 161076450
(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146182819
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189238
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 146182883
(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146186675
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid
CID 139579971
3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139579829
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid;methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoate
CID 159518711
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid
CID 156728846
methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate
CID 153352654

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid (CID 146182706) is (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid is Cc1ccc([C@@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)N2CC(CCc3cccc(C)c3-c3cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)N4CCC(C(F)(F)F)CC4=O)c3)CCC2=O)cc1.
What is the InChIKey of (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?
The InChIKey is CEVJFGDGVYFJSM-SRMBWZTDSA-N. The full InChI is InChI=1S/C59H67F3N6O8/c1-34(2)23-49(67-22-21-46(26-51(67)70)59(60,61)62)57(75)65-47(27-52(71)72)43-25-45(32-64-30-43)55-38(6)11-8-12-40(55)19-15-39-16-20-50(69)68(33-39)56(41-17-13-35(3)14-18-41)58(76)66-48(28-53(73)74)42-24-44(31-63-29-42)54-36(4)9-7-10-37(54)5/h7-14,17-18,24-25,29-32,34,39,46-49,56H,15-16,19-23,26-28,33H2,1-6H3,(H,65,75)(H,66,76)(H,71,72)(H,73,74)/t39?,46?,47-,48-,49+,56-/m0/s1.
What are the key properties of (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?
(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid has a molecular weight of 1045.21 g/mol, XLogP of 10.14, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).